(3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine

C13H17F3N2O — CID 89188665

IUPAC(3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine
SMILESCOC(C[C@@H]1CNC[C@H]1N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H17F3N2O/c1-19-12(4-8-5-18-6-11(8)17)7-2-9(14)13(16)10(15)3-7/h2-3,8,11-12,18H,4-6,17H2,1H3/t8-,11-,12?/m1/s1
InChIKeyDNUSNMRIVAIWAL-LYFNNULSSA-N
MW274.29 g/mol
LogP1.73
Rot. Bonds4

About (3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine

(3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine (PubChem CID 89188665) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is (3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine
PubChem CID89188665
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name(3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine
SMILESCOC(C[C@@H]1CNC[C@H]1N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H17F3N2O/c1-19-12(4-8-5-18-6-11(8)17)7-2-9(14)13(16)10(15)3-7/h2-3,8,11-12,18H,4-6,17H2,1H3/t8-,11-,12?/m1/s1
InChIKeyDNUSNMRIVAIWAL-LYFNNULSSA-N
XLogP1.73
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine (CID 89188665) is (3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine is COC(C[C@@H]1CNC[C@H]1N)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine?
The InChIKey is DNUSNMRIVAIWAL-LYFNNULSSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-19-12(4-8-5-18-6-11(8)17)7-2-9(14)13(16)10(15)3-7/h2-3,8,11-12,18H,4-6,17H2,1H3/t8-,11-,12?/m1/s1.
What are the key properties of (3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine?
(3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine has a molecular weight of 274.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[2-methoxy-2-(3,4,5-trifluorophenyl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 89188665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).